1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide

C17H13N5O6 — CID 3115023

IUPAC1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H13N5O6/c1-20-10-15(22(26)27)16(19-20)17(23)18-11-7-12(21(24)25)9-14(8-11)28-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,23)
InChIKeyHVDDFEFAGZPZGS-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.28
Rot. Bonds6

About 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide

1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide (PubChem CID 3115023) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
PubChem CID3115023
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H13N5O6/c1-20-10-15(22(26)27)16(19-20)17(23)18-11-7-12(21(24)25)9-14(8-11)28-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,23)
InChIKeyHVDDFEFAGZPZGS-UHFFFAOYSA-N
XLogP3.28
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide (CID 3115023) is 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is HVDDFEFAGZPZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6/c1-20-10-15(22(26)27)16(19-20)17(23)18-11-7-12(21(24)25)9-14(8-11)28-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,23).
What are the key properties of 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide?
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 383.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 3115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).